difenoconazole_RR_CONF88_gas

Title:	difenoconazole_RR_CONF88_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210203
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H17Cl2N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
difenoconazole_RR_CONF88_gas
Cl	0.188061	0.876942	1.835435
Cl	-7.093509	-2.506608	0.983511
O	2.873494	0.019668	0.980117
O	3.506484	0.215199	-1.141747
O	-2.660441	-0.342621	-2.167490
N	4.125036	2.479325	0.466013
N	4.339909	2.726008	1.761459
N	6.278328	2.721587	0.633840
C	2.581071	0.682860	-0.202756
C	3.440881	-1.241647	0.677148
C	2.809177	2.186328	-0.026273
C	3.775972	-1.131974	-0.821704
C	1.152926	0.417918	-0.678264
C	2.497831	-2.382427	1.002324
C	0.042512	0.467350	0.162675
C	0.912753	0.133498	-2.020259
C	-1.239863	0.211562	-0.299714
C	-0.353249	-0.134733	-2.505300
C	-1.434209	-0.103719	-1.636898
C	5.295175	2.473658	-0.191462
C	5.640203	2.866383	1.815654
C	-3.661461	-0.848011	-1.386805
C	-3.486403	-2.001122	-0.632624
C	-4.890230	-0.208456	-1.413322
C	-4.544833	-2.508923	0.101041
C	-5.953083	-0.723155	-0.688097
C	-5.774474	-1.868304	0.070559
H	4.350898	-1.336136	1.276300
H	2.093085	2.597529	0.681773
H	2.653886	2.679980	-0.987076
H	4.823395	-1.338383	-1.042957
H	3.155292	-1.811798	-1.418647
H	2.978266	-3.340581	0.796468
H	1.585204	-2.327798	0.406920
H	2.219371	-2.369713	2.055174
H	1.747197	0.106913	-2.707327
H	-2.073244	0.268387	0.387343
H	-0.507424	-0.365550	-3.550651
H	5.376771	2.295365	-1.251791
H	6.149735	3.087572	2.740307
H	-2.530349	-2.508492	-0.616710
H	-5.016682	0.686949	-2.007211
H	-4.413764	-3.406198	0.689732
H	-6.913976	-0.228257	-0.709490

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C15	1.728316
Cl2	C27	1.726490
O3	C10	1.415851
O3	C9	1.387272
O4	C12	1.410648
O4	C9	1.398857
O5	C22	1.366356
O5	C19	1.357294
N6	C11	1.435158
N6	C20	1.342211
N6	N7	1.336115
N7	C21	1.308972
N8	C21	1.350871
N8	C20	1.307357
C9	C11	1.530880
C9	C13	1.528365
C10	C12	1.539763
C10	C14	1.515408
C10	H28	1.093637
C11	H30	1.091307
C11	H29	1.087751
C12	H32	1.097153
C12	H31	1.090253
C13	C15	1.393787
C13	C16	1.392670
C14	H33	1.091446
C14	H34	1.091045
C14	H35	1.089126
C15	C17	1.386981
C16	C18	1.382018
C16	H36	1.081234
C17	C19	1.387528
C17	H37	1.081573
C18	C19	1.386924
C18	H38	1.081575
C20	H39	1.078306
C21	H40	1.078671
C22	C23	1.388920
C22	C24	1.385499
C23	C25	1.384341
C23	H41	1.082459
C24	C26	1.385829
C24	H42	1.081871
C25	C27	1.386845
C25	H43	1.081128
C26	C27	1.385217
C26	H44	1.081063

Total SCF energy

	Value	Units
Total Energy	-2044.66750577	Eh
Nuclear Repulsion	2724.37838671	Eh
Electronic Energy	-4769.04589249	Eh
One Electron Energy	-8218.80709102	Eh
Two Electron Energy	3449.76119854	Eh
Potential Energy	-4083.38846559	Eh
Kinetic Energy	2038.72095982	Eh
Virial Ratio	2.00291680
Dispersion correction	-0.024763257	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.15594	-24.92607	-0.77013
y	-4.61467	3.49695	-1.11772
z	-8.51436	7.28761	-1.22675
μ [Debye]			4.65040

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66750577	Eh
Final Single Point Energy	-2044.69226903
Nuclear Repulsion	2724.37838671	Eh
Dispersion correction	-0.024763257	Eh

Report data

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